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Chemical ID: 4404406
Chemical ID:
4404406
Name [?]:
5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H19BrClNO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18,26H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,23,27,16,20,24,26,17,19,5,3,22,15,25,18,8,7,13,9,10,28,21,6,14,12,11,2/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCOCCCNCCCCOOCOCCCCCCClCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19BrClNO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3791 |
Area: | 632.635 |
Solvation: | -5.43672 |
Coulombic: | -51.9693 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 464.737 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.79 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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